ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

C20H15F2N3O5S — CID 60578603

IUPACethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15F2N3O5S/c1-2-30-19(27)13-5-12(6-15(7-13)25(28)29)18(26)24-20-23-10-16(31-20)8-11-3-4-14(21)9-17(11)22/h3-7,9-10H,2,8H2,1H3,(H,23,24,26)
InChIKeyVYCPLTRXBSVANR-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.35
Rot. Bonds7

About ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 60578603) has the molecular formula C20H15F2N3O5S and a molecular weight of 447.42 g/mol. Its IUPAC name is ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID60578603
Molecular FormulaC20H15F2N3O5S
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Nameethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15F2N3O5S/c1-2-30-19(27)13-5-12(6-15(7-13)25(28)29)18(26)24-20-23-10-16(31-20)8-11-3-4-14(21)9-17(11)22/h3-7,9-10H,2,8H2,1H3,(H,23,24,26)
InChIKeyVYCPLTRXBSVANR-UHFFFAOYSA-N
XLogP4.35
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 60578603) is ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is VYCPLTRXBSVANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O5S/c1-2-30-19(27)13-5-12(6-15(7-13)25(28)29)18(26)24-20-23-10-16(31-20)8-11-3-4-14(21)9-17(11)22/h3-7,9-10H,2,8H2,1H3,(H,23,24,26).
What are the key properties of ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 447.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 60578603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).